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| SMILES: | O=C(NC(C(C)C)C(=O)[O-])C(NC(=O)C)Cc1ccccc1 |
| InChI: | InChI=1/C16H22N2O4/c1-10(2)14(16(21)22)18-15(20)13(17-11(3)19)9-12-7-5-4-6-8-12/h4-8,10,13-14H,9H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/p-1/t13-,14+/m1/s1 |
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Potential Energy Epot(MMFF94)=56.3032 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 305.354 g/mol | logS: -2.75945 | SlogP: -0.37553 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0883538 | Sterimol/B1: 1.969 | Sterimol/B2: 3.30495 | Sterimol/B3: 5.08674 | |||
| Sterimol/B4: 6.78203 | Sterimol/L: 15.5417 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 548.427 | Positive charged surface: 317.647 | Negative charged surface: 230.78 | Volume: 302.5 | |||
| Hydrophobic surface: 385.406 | Hydrophilic surface: 163.021 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 2 | Basic groups: 0 | |||
| Chiral centers: 2 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 0 | Oprea's lead like rule: 1 | ||||
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